hexanoyl hexanoate

• ChemBase ID: 146738
• Molecular Formular: C12H22O3
• Molecular Mass: 214.30128
• Monoisotopic Mass: 214.15689456
• SMILES: CCCCCC(=O)OC(=O)CCCCC
• Canonical SMILES: CCCCCC(=O)OC(=O)CCCCC
• InChI: InChI=1S/C12H22O3/c1-3-5-7-9-11(13)15-12(14)10-8-6-4-2/h3-10H2,1-2H3
• InChIKey: PKHMTIRCAFTBDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexanoyl hexanoate
• IUPAC Traditional name: hexanoic acid, anhydride
• Synonyms: Caproic anhydride; Hexanoic anhydride; 正己酸酐; 正己酸酐; 己酸酐

Database IDs

• CAS Number: 2051-49-2
• EC Number: 218-121-4
• MDL Number: MFCD00009509
• Beilstein Number: 1776561
• PubChem SID: 162240930; 24851658
• PubChem CID: 74918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7559643
• LogD (pH = 7.4): 3.7559643
• Log P: 3.7559643
• Molar Refractivity: 58.9418 cm^3
• Polarizability: 23.672321 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -40°C
• Boiling Point: 246-248 °C(lit.); 246-248°C
• Flash Point: 113 °C; 128°C(262°F); 235.4 °F
• Density: 0.928; 0.928 g/mL at 20 °C(lit.)
• Refractive Index: 1.4290; n20/D 1.428(lit.); n20/D 1.429

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: ≥97.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: [CH3(CH2)4CO]2O

DETAILS

Sigma Aldrich - 194530

Packaging
50, 250 g in glass bottle